methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate

C20H27N3O5 — CID 78328118

IUPACmethyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate
SMILESCCC(C)NC(=O)CCCCCN1C(=O)N=C2C=C(C(=O)OC)C=CC2C1=O
InChIInChI=1S/C20H27N3O5/c1-4-13(2)21-17(24)8-6-5-7-11-23-18(25)15-10-9-14(19(26)28-3)12-16(15)22-20(23)27/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,21,24)
InChIKeyMQDOIBMCOYGFAM-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.15
Rot. Bonds9

About methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate

methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate (PubChem CID 78328118) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate
PubChem CID78328118
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namemethyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate
SMILESCCC(C)NC(=O)CCCCCN1C(=O)N=C2C=C(C(=O)OC)C=CC2C1=O
InChIInChI=1S/C20H27N3O5/c1-4-13(2)21-17(24)8-6-5-7-11-23-18(25)15-10-9-14(19(26)28-3)12-16(15)22-20(23)27/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,21,24)
InChIKeyMQDOIBMCOYGFAM-UHFFFAOYSA-N
XLogP2.15
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate
CID 78204917
methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate
CID 78341846
methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
CID 74824595
N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78330377
methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
CID 74534557
N-butyl-6-(2,4-dioxo-4aH-quinazolin-3-yl)hexanamide
CID 78341563
6-(2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide
CID 78328368
methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate
CID 73255473
N-butan-2-ylhexacosanamide
CID 163047877
N-butan-2-ylnonanamide
CID 4188803
methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate
CID 178185868
6-(2,4-dioxo-4aH-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide
CID 78328371

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate (CID 78328118) is methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate is CCC(C)NC(=O)CCCCCN1C(=O)N=C2C=C(C(=O)OC)C=CC2C1=O.
What is the InChIKey of methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate?
The InChIKey is MQDOIBMCOYGFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-4-13(2)21-17(24)8-6-5-7-11-23-18(25)15-10-9-14(19(26)28-3)12-16(15)22-20(23)27/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,21,24).
What are the key properties of methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate?
methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate is sourced from PubChem (CID 78328118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).